1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea

C17H16FN3O3S — CID 86986422

IUPAC1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C17H16FN3O3S/c1-10-5-6-11(21(23)24)9-15(10)20-17(22)19-14-7-8-25-16-12(14)3-2-4-13(16)18/h2-6,9,14H,7-8H2,1H3,(H2,19,20,22)
InChIKeyXYPYKLFTIBZXIT-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.40
Rot. Bonds3

About 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea

1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea (PubChem CID 86986422) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea
PubChem CID86986422
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C17H16FN3O3S/c1-10-5-6-11(21(23)24)9-15(10)20-17(22)19-14-7-8-25-16-12(14)3-2-4-13(16)18/h2-6,9,14H,7-8H2,1H3,(H2,19,20,22)
InChIKeyXYPYKLFTIBZXIT-UHFFFAOYSA-N
XLogP4.40
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
CID 25401649
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86998016
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26006701
(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride
CID 119727134
4-(dimethylsulfamoyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26007631
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 87007370
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 71894694
1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea
CID 124888376

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea?
The IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea (CID 86986422) is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea.
What is the SMILES notation for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea?
The canonical SMILES for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea is Cc1ccc([N+](=O)[O-])cc1NC(=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea?
The InChIKey is XYPYKLFTIBZXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-10-5-6-11(21(23)24)9-15(10)20-17(22)19-14-7-8-25-16-12(14)3-2-4-13(16)18/h2-6,9,14H,7-8H2,1H3,(H2,19,20,22).
What are the key properties of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea?
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea has a molecular weight of 361.40 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea is sourced from PubChem (CID 86986422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).